Efficient design of PtNiFeTi|TiC nano heterostructures for anion-exchange membrane water electrolyzer

A computed in situ hetero-reaction map was developed to guide Pt-based alloy/carbide heterojunction design. • Semicoherent PtNiFeTi|TiC nano-heterojunctions were constructed on CNTs through microwave synthesis and annealing. • PtNiFeTi|TiC/CNT delivered 249 mV for OER and 25 mV for HER at 10 mA cm −2 in 1 M KOH. • An AEM water electrolyzer achieved 2.12 V at 1 A cm −2 and operated stably for ∼ 500 h. • Interfacial charge redistribution and d-band downshift account for the enhanced bifunctional activity and durability. Scalable green hydrogen production requires electrocatalysts that combine high activity with long-term stability at industrial current densities. Here, a computed in situ hetero-reaction map is proposed for efficient design of Pt-based multicomponent alloy/carbide nano-heterojunctions, built on descriptor-guided alloy screening and JMAK/Arrhenius thermodynamic-kinetic analysis. Guided by the map, strongly coupled PtNiFeTi|TiC/CNT heterojunctions are synthesized. In 1 M KOH at 25 °C, the catalyst delivers η 10  = 249 mV for OER (49.7 mV dec -1 ) and η 10  = 25 mV for HER (35.8 mV dec -1 ). In an anion-exchange membrane electrolyzer (60 °C, 1 M KOH), it achieves 2.12 V at 1 A cm −2 and operates stably for ∼ 500 h with only ∼ 0.26 V increase. Aberration-corrected Semicoherent interface between PtNiFeTi and TiC with an orientation relationship of PtNiFeTi [110] // TiC [110] is observed. DFT attributes the performance to interfacial charge redistribution and a downshifted alloy d-band center (−1.25 to −1.61 eV), optimizing key OER/HER intermediates. Overall, this work provides a practical route for rapid design and scalable fabrication of industrial-grade water-electrolysis catalysts. Data-guided in situ hetero-reaction mapping enables semicoherent PtNiFeTi|TiC nano-heterojunctions for durable AEM water electrolysis. Download: Download high-res image (210KB) Download: Download full-size image